Materials Data on NaTiF4 by Materials Project

Abstract

NaTiF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.72 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ti–F bond distances ranging from 1.93–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.